USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 466 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 154:sc= -0.161 (180deg=-0.943) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -1.53 K(o=-1.5,f=-6.4!) USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= -0.0927 (180deg=-0.734) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.0461 (180deg=-0.506) USER MOD Single : A 14 ASN : amide:sc= -2.75! C(o=-2.8!,f=-4.3!) USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.13) USER MOD Single : A 18 ASN : amide:sc= -0.0515 K(o=-0.052,f=-1.9!) USER MOD Single : A 25 LYS NZ :NH3+ 132:sc= 0.393 (180deg=-0.308) USER MOD Single : A 26 ASN : amide:sc= -0.318 K(o=-0.32,f=-6.9!) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 HIS : no HE2:sc= -2.38 X(o=-2.4,f=-2.5!) USER MOD Single : A 38 LYS NZ :NH3+ -161:sc= -0.0567 (180deg=-0.532) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -129:sc= 0.816 (180deg=-0.249) USER MOD Single : A 48 GLN : amide:sc= -0.238 X(o=-0.24,f=-0.24) USER MOD Single : A 50 HIS : no HD1:sc= -0.0392 X(o=-0.039,f=-0.46) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.551 12.945 -6.323 1.00 0.00 N ATOM 2 CA GLY A 1 11.082 13.877 -7.387 1.00 0.00 C ATOM 3 C GLY A 1 11.586 15.285 -7.090 1.00 0.00 C ATOM 4 O GLY A 1 11.108 15.945 -6.166 1.00 0.00 O ATOM 0 H1 GLY A 1 11.207 11.985 -6.526 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.591 12.942 -6.298 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.183 13.257 -5.402 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.446 13.547 -8.360 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.993 13.872 -7.435 1.00 0.00 H new ATOM 10 N SER A 2 12.555 15.741 -7.878 1.00 0.00 N ATOM 11 CA SER A 2 13.116 17.074 -7.689 1.00 0.00 C ATOM 12 C SER A 2 12.039 18.139 -7.868 1.00 0.00 C ATOM 13 O SER A 2 11.953 19.086 -7.086 1.00 0.00 O ATOM 14 CB SER A 2 14.244 17.312 -8.693 1.00 0.00 C ATOM 15 OG SER A 2 14.775 18.616 -8.500 1.00 0.00 O ATOM 0 H SER A 2 12.965 15.212 -8.647 1.00 0.00 H new ATOM 0 HA SER A 2 13.512 17.141 -6.676 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.027 16.565 -8.562 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.869 17.206 -9.711 1.00 0.00 H new ATOM 0 HG SER A 2 15.500 18.772 -9.141 1.00 0.00 H new ATOM 21 N LYS A 3 11.218 17.978 -8.903 1.00 0.00 N ATOM 22 CA LYS A 3 10.148 18.932 -9.178 1.00 0.00 C ATOM 23 C LYS A 3 8.932 18.632 -8.287 1.00 0.00 C ATOM 24 O LYS A 3 8.852 17.552 -7.702 1.00 0.00 O ATOM 25 CB LYS A 3 9.742 18.846 -10.652 1.00 0.00 C ATOM 26 CG LYS A 3 10.929 19.261 -11.530 1.00 0.00 C ATOM 27 CD LYS A 3 10.649 18.936 -13.006 1.00 0.00 C ATOM 28 CE LYS A 3 9.628 19.919 -13.591 1.00 0.00 C ATOM 29 NZ LYS A 3 10.156 21.308 -13.483 1.00 0.00 N1+ ATOM 0 H LYS A 3 11.273 17.201 -9.561 1.00 0.00 H new ATOM 0 HA LYS A 3 10.507 19.938 -8.962 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.431 17.830 -10.897 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.888 19.496 -10.844 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.117 20.329 -11.416 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.830 18.742 -11.202 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.576 18.984 -13.577 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.273 17.917 -13.094 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.429 19.675 -14.634 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.681 19.836 -13.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.729 21.900 -14.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.919 21.698 -12.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.189 21.297 -13.601 1.00 0.00 H new ATOM 43 N THR A 4 7.981 19.576 -8.177 1.00 0.00 N ATOM 44 CA THR A 4 6.797 19.361 -7.351 1.00 0.00 C ATOM 45 C THR A 4 5.665 18.767 -8.182 1.00 0.00 C ATOM 46 O THR A 4 4.608 18.420 -7.652 1.00 0.00 O ATOM 47 CB THR A 4 6.342 20.690 -6.746 1.00 0.00 C ATOM 48 OG1 THR A 4 6.045 21.606 -7.790 1.00 0.00 O ATOM 49 CG2 THR A 4 7.449 21.264 -5.856 1.00 0.00 C ATOM 0 H THR A 4 8.014 20.481 -8.646 1.00 0.00 H new ATOM 0 HA THR A 4 7.052 18.663 -6.554 1.00 0.00 H new ATOM 0 HB THR A 4 5.450 20.524 -6.142 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.752 22.458 -7.404 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.118 22.210 -5.428 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.671 20.561 -5.053 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.346 21.429 -6.452 1.00 0.00 H new ATOM 57 N ILE A 5 5.891 18.653 -9.488 1.00 0.00 N ATOM 58 CA ILE A 5 4.881 18.100 -10.383 1.00 0.00 C ATOM 59 C ILE A 5 4.573 16.654 -10.003 1.00 0.00 C ATOM 60 O ILE A 5 3.412 16.256 -9.928 1.00 0.00 O ATOM 61 CB ILE A 5 5.383 18.154 -11.831 1.00 0.00 C ATOM 62 CG1 ILE A 5 5.575 19.618 -12.274 1.00 0.00 C ATOM 63 CG2 ILE A 5 4.382 17.455 -12.756 1.00 0.00 C ATOM 64 CD1 ILE A 5 4.267 20.419 -12.160 1.00 0.00 C ATOM 0 H ILE A 5 6.758 18.934 -9.947 1.00 0.00 H new ATOM 0 HA ILE A 5 3.971 18.693 -10.292 1.00 0.00 H new ATOM 0 HB ILE A 5 6.343 17.641 -11.890 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.344 20.087 -11.660 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.930 19.644 -13.304 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.745 17.497 -13.783 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.272 16.414 -12.452 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.416 17.956 -12.692 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.440 21.446 -12.481 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.506 19.965 -12.794 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.927 20.415 -11.124 1.00 0.00 H new ATOM 76 N GLN A 6 5.623 15.874 -9.761 1.00 0.00 N ATOM 77 CA GLN A 6 5.448 14.475 -9.383 1.00 0.00 C ATOM 78 C GLN A 6 4.733 14.369 -8.039 1.00 0.00 C ATOM 79 O GLN A 6 3.883 13.502 -7.845 1.00 0.00 O ATOM 80 CB GLN A 6 6.804 13.766 -9.304 1.00 0.00 C ATOM 81 CG GLN A 6 7.378 13.579 -10.714 1.00 0.00 C ATOM 82 CD GLN A 6 8.812 13.067 -10.626 1.00 0.00 C ATOM 83 OE1 GLN A 6 9.517 13.354 -9.660 1.00 0.00 O ATOM 84 NE2 GLN A 6 9.288 12.321 -11.585 1.00 0.00 N ATOM 0 H GLN A 6 6.594 16.182 -9.819 1.00 0.00 H new ATOM 0 HA GLN A 6 4.839 13.991 -10.147 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.494 14.350 -8.695 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.690 12.798 -8.817 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.765 12.874 -11.275 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.353 14.525 -11.255 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.702 12.084 -12.385 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.246 11.975 -11.534 1.00 0.00 H new ATOM 93 N GLU A 7 5.086 15.258 -7.116 1.00 0.00 N ATOM 94 CA GLU A 7 4.470 15.254 -5.794 1.00 0.00 C ATOM 95 C GLU A 7 2.969 15.506 -5.908 1.00 0.00 C ATOM 96 O GLU A 7 2.169 14.860 -5.232 1.00 0.00 O ATOM 97 CB GLU A 7 5.111 16.336 -4.917 1.00 0.00 C ATOM 98 CG GLU A 7 4.506 16.291 -3.512 1.00 0.00 C ATOM 99 CD GLU A 7 5.193 17.316 -2.616 1.00 0.00 C ATOM 100 OE1 GLU A 7 6.082 17.996 -3.103 1.00 0.00 O ATOM 101 OE2 GLU A 7 4.822 17.405 -1.458 1.00 0.00 O1- ATOM 0 H GLU A 7 5.789 15.984 -7.257 1.00 0.00 H new ATOM 0 HA GLU A 7 4.630 14.278 -5.337 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.189 16.182 -4.864 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.951 17.319 -5.361 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.437 16.497 -3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.620 15.292 -3.090 1.00 0.00 H new ATOM 108 N LYS A 8 2.596 16.448 -6.768 1.00 0.00 N ATOM 109 CA LYS A 8 1.188 16.776 -6.963 1.00 0.00 C ATOM 110 C LYS A 8 0.434 15.552 -7.469 1.00 0.00 C ATOM 111 O LYS A 8 -0.664 15.248 -7.003 1.00 0.00 O ATOM 112 CB LYS A 8 1.064 17.919 -7.976 1.00 0.00 C ATOM 113 CG LYS A 8 -0.400 18.382 -8.073 1.00 0.00 C ATOM 114 CD LYS A 8 -0.592 19.311 -9.282 1.00 0.00 C ATOM 115 CE LYS A 8 0.216 20.601 -9.112 1.00 0.00 C ATOM 116 NZ LYS A 8 -0.155 21.256 -7.825 1.00 0.00 N1+ ATOM 0 H LYS A 8 3.243 16.994 -7.337 1.00 0.00 H new ATOM 0 HA LYS A 8 0.757 17.088 -6.012 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.698 18.753 -7.675 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.415 17.589 -8.954 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.056 17.516 -8.164 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.684 18.902 -7.158 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.280 18.799 -10.192 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.649 19.551 -9.397 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.283 20.378 -9.124 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.022 21.277 -9.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.099 22.264 -7.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.179 21.162 -7.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.356 20.799 -7.043 1.00 0.00 H new ATOM 130 N GLU A 9 1.036 14.848 -8.422 1.00 0.00 N ATOM 131 CA GLU A 9 0.415 13.650 -8.982 1.00 0.00 C ATOM 132 C GLU A 9 0.266 12.574 -7.910 1.00 0.00 C ATOM 133 O GLU A 9 -0.742 11.871 -7.860 1.00 0.00 O ATOM 134 CB GLU A 9 1.248 13.106 -10.148 1.00 0.00 C ATOM 135 CG GLU A 9 1.144 14.047 -11.354 1.00 0.00 C ATOM 136 CD GLU A 9 -0.261 13.983 -11.943 1.00 0.00 C ATOM 137 OE1 GLU A 9 -0.973 13.042 -11.628 1.00 0.00 O ATOM 138 OE2 GLU A 9 -0.608 14.875 -12.700 1.00 0.00 O1- ATOM 0 H GLU A 9 1.945 15.082 -8.821 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.574 13.922 -9.351 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.290 13.005 -9.845 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.898 12.111 -10.422 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.374 15.068 -11.050 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.878 13.766 -12.110 1.00 0.00 H new ATOM 145 N GLN A 10 1.277 12.453 -7.058 1.00 0.00 N ATOM 146 CA GLN A 10 1.248 11.459 -5.990 1.00 0.00 C ATOM 147 C GLN A 10 0.091 11.731 -5.033 1.00 0.00 C ATOM 148 O GLN A 10 -0.576 10.804 -4.570 1.00 0.00 O ATOM 149 CB GLN A 10 2.569 11.486 -5.218 1.00 0.00 C ATOM 150 CG GLN A 10 2.577 10.366 -4.174 1.00 0.00 C ATOM 151 CD GLN A 10 3.923 10.331 -3.457 1.00 0.00 C ATOM 152 OE1 GLN A 10 4.828 11.095 -3.796 1.00 0.00 O ATOM 153 NE2 GLN A 10 4.110 9.485 -2.482 1.00 0.00 N ATOM 0 H GLN A 10 2.121 13.025 -7.084 1.00 0.00 H new ATOM 0 HA GLN A 10 1.108 10.475 -6.438 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.406 11.362 -5.905 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.697 12.452 -4.730 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.775 10.524 -3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.387 9.407 -4.656 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.359 8.854 -2.203 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.007 9.455 -1.998 1.00 0.00 H new ATOM 162 N GLU A 11 -0.137 13.006 -4.736 1.00 0.00 N ATOM 163 CA GLU A 11 -1.212 13.392 -3.827 1.00 0.00 C ATOM 164 C GLU A 11 -2.571 12.982 -4.384 1.00 0.00 C ATOM 165 O GLU A 11 -3.449 12.542 -3.641 1.00 0.00 O ATOM 166 CB GLU A 11 -1.186 14.905 -3.604 1.00 0.00 C ATOM 167 CG GLU A 11 0.039 15.279 -2.770 1.00 0.00 C ATOM 168 CD GLU A 11 0.174 16.795 -2.689 1.00 0.00 C ATOM 169 OE1 GLU A 11 -0.511 17.471 -3.439 1.00 0.00 O ATOM 170 OE2 GLU A 11 0.962 17.259 -1.881 1.00 0.00 O1- ATOM 0 H GLU A 11 0.404 13.786 -5.109 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.057 12.878 -2.878 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.158 15.424 -4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.096 15.224 -3.095 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.052 14.860 -1.768 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.937 14.849 -3.215 1.00 0.00 H new ATOM 177 N LEU A 12 -2.744 13.130 -5.698 1.00 0.00 N ATOM 178 CA LEU A 12 -4.008 12.773 -6.348 1.00 0.00 C ATOM 179 C LEU A 12 -3.925 11.373 -6.947 1.00 0.00 C ATOM 180 O LEU A 12 -2.899 10.985 -7.504 1.00 0.00 O ATOM 181 CB LEU A 12 -4.328 13.781 -7.457 1.00 0.00 C ATOM 182 CG LEU A 12 -4.418 15.199 -6.877 1.00 0.00 C ATOM 183 CD1 LEU A 12 -4.675 16.190 -8.016 1.00 0.00 C ATOM 184 CD2 LEU A 12 -5.566 15.282 -5.852 1.00 0.00 C ATOM 0 H LEU A 12 -2.031 13.492 -6.331 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.798 12.792 -5.597 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.556 13.743 -8.226 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.270 13.517 -7.938 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.481 15.444 -6.376 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.740 17.200 -7.612 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.857 16.139 -8.734 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.611 15.937 -8.514 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.620 16.293 -5.447 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.509 15.036 -6.341 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.382 14.576 -5.042 1.00 0.00 H new ATOM 196 N LYS A 13 -5.014 10.621 -6.830 1.00 0.00 N ATOM 197 CA LYS A 13 -5.056 9.264 -7.368 1.00 0.00 C ATOM 198 C LYS A 13 -5.196 9.292 -8.888 1.00 0.00 C ATOM 199 O LYS A 13 -5.915 10.125 -9.437 1.00 0.00 O ATOM 200 CB LYS A 13 -6.226 8.489 -6.755 1.00 0.00 C ATOM 201 CG LYS A 13 -5.955 8.230 -5.270 1.00 0.00 C ATOM 202 CD LYS A 13 -7.128 7.455 -4.666 1.00 0.00 C ATOM 203 CE LYS A 13 -6.871 7.216 -3.177 1.00 0.00 C ATOM 204 NZ LYS A 13 -5.655 6.371 -3.012 1.00 0.00 N1+ ATOM 0 H LYS A 13 -5.873 10.924 -6.372 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.121 8.765 -7.112 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.150 9.055 -6.872 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.363 7.543 -7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.031 7.664 -5.151 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.820 9.175 -4.744 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.054 8.014 -4.801 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.252 6.503 -5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.738 8.168 -2.663 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.732 6.726 -2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.655 5.944 -2.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.655 5.619 -3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.805 6.960 -3.126 1.00 0.00 H new ATOM 218 N ASN A 14 -4.503 8.377 -9.559 1.00 0.00 N ATOM 219 CA ASN A 14 -4.559 8.310 -11.016 1.00 0.00 C ATOM 220 C ASN A 14 -3.859 7.047 -11.525 1.00 0.00 C ATOM 221 O ASN A 14 -3.650 6.099 -10.770 1.00 0.00 O ATOM 222 CB ASN A 14 -3.897 9.555 -11.620 1.00 0.00 C ATOM 223 CG ASN A 14 -4.373 9.762 -13.055 1.00 0.00 C ATOM 224 OD1 ASN A 14 -5.530 9.489 -13.373 1.00 0.00 O ATOM 225 ND2 ASN A 14 -3.543 10.232 -13.946 1.00 0.00 N ATOM 0 H ASN A 14 -3.902 7.678 -9.123 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.604 8.273 -11.323 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.138 10.432 -11.019 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.813 9.444 -11.601 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.853 10.373 -14.907 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.584 10.458 -13.681 1.00 0.00 H new ATOM 232 N LEU A 15 -3.496 7.043 -12.811 1.00 0.00 N ATOM 233 CA LEU A 15 -2.818 5.899 -13.413 1.00 0.00 C ATOM 234 C LEU A 15 -3.676 4.640 -13.316 1.00 0.00 C ATOM 235 O LEU A 15 -3.155 3.524 -13.303 1.00 0.00 O ATOM 236 CB LEU A 15 -1.472 5.655 -12.721 1.00 0.00 C ATOM 237 CG LEU A 15 -0.633 6.938 -12.741 1.00 0.00 C ATOM 238 CD1 LEU A 15 0.690 6.684 -12.010 1.00 0.00 C ATOM 239 CD2 LEU A 15 -0.348 7.361 -14.193 1.00 0.00 C ATOM 0 H LEU A 15 -3.661 7.819 -13.452 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.649 6.126 -14.466 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.635 5.333 -11.692 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.935 4.851 -13.225 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.183 7.737 -12.243 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.292 7.593 -12.021 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.486 6.396 -10.979 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.234 5.883 -12.510 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.248 8.273 -14.196 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.200 6.568 -14.702 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.290 7.542 -14.711 1.00 0.00 H new ATOM 251 N LYS A 16 -4.991 4.823 -13.256 1.00 0.00 N ATOM 252 CA LYS A 16 -5.905 3.688 -13.173 1.00 0.00 C ATOM 253 C LYS A 16 -7.319 4.101 -13.568 1.00 0.00 C ATOM 254 O LYS A 16 -8.239 3.284 -13.562 1.00 0.00 O ATOM 255 CB LYS A 16 -5.906 3.115 -11.752 1.00 0.00 C ATOM 256 CG LYS A 16 -6.398 4.174 -10.761 1.00 0.00 C ATOM 257 CD LYS A 16 -6.370 3.594 -9.347 1.00 0.00 C ATOM 258 CE LYS A 16 -6.856 4.649 -8.353 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.836 4.080 -6.976 1.00 0.00 N1+ ATOM 0 H LYS A 16 -5.445 5.736 -13.263 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.562 2.922 -13.868 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.548 2.236 -11.706 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.901 2.790 -11.481 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.766 5.061 -10.815 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.410 4.487 -11.018 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.004 2.709 -9.293 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.358 3.278 -9.092 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.219 5.532 -8.403 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.865 4.970 -8.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.408 4.677 -6.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.230 3.118 -6.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.856 4.047 -6.628 1.00 0.00 H new ATOM 273 N ASP A 17 -7.483 5.373 -13.911 1.00 0.00 N ATOM 274 CA ASP A 17 -8.790 5.884 -14.309 1.00 0.00 C ATOM 275 C ASP A 17 -9.282 5.179 -15.569 1.00 0.00 C ATOM 276 O ASP A 17 -8.496 4.851 -16.457 1.00 0.00 O ATOM 277 CB ASP A 17 -8.707 7.391 -14.563 1.00 0.00 C ATOM 278 CG ASP A 17 -8.543 8.135 -13.240 1.00 0.00 C ATOM 279 OD1 ASP A 17 -8.743 7.519 -12.208 1.00 0.00 O ATOM 280 OD2 ASP A 17 -8.221 9.311 -13.282 1.00 0.00 O1- ATOM 0 H ASP A 17 -6.734 6.065 -13.922 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.495 5.691 -13.501 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.866 7.612 -15.220 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.608 7.732 -15.073 1.00 0.00 H new ATOM 285 N ASN A 18 -10.588 4.945 -15.636 1.00 0.00 N ATOM 286 CA ASN A 18 -11.179 4.273 -16.787 1.00 0.00 C ATOM 287 C ASN A 18 -10.972 5.087 -18.061 1.00 0.00 C ATOM 288 O ASN A 18 -10.716 4.529 -19.128 1.00 0.00 O ATOM 289 CB ASN A 18 -12.676 4.059 -16.554 1.00 0.00 C ATOM 290 CG ASN A 18 -12.890 2.982 -15.495 1.00 0.00 C ATOM 291 OD1 ASN A 18 -11.994 2.178 -15.237 1.00 0.00 O ATOM 292 ND2 ASN A 18 -14.030 2.919 -14.863 1.00 0.00 N ATOM 0 H ASN A 18 -11.255 5.209 -14.911 1.00 0.00 H new ATOM 0 HA ASN A 18 -10.685 3.309 -16.908 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -13.140 4.992 -16.234 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -13.159 3.766 -17.486 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -14.181 2.202 -14.153 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -14.770 3.587 -15.079 1.00 0.00 H new ATOM 299 N VAL A 19 -11.090 6.406 -17.946 1.00 0.00 N ATOM 300 CA VAL A 19 -10.914 7.277 -19.102 1.00 0.00 C ATOM 301 C VAL A 19 -9.469 7.240 -19.590 1.00 0.00 C ATOM 302 O VAL A 19 -9.203 7.415 -20.779 1.00 0.00 O ATOM 303 CB VAL A 19 -11.301 8.715 -18.745 1.00 0.00 C ATOM 304 CG1 VAL A 19 -12.822 8.827 -18.578 1.00 0.00 C ATOM 305 CG2 VAL A 19 -10.621 9.114 -17.434 1.00 0.00 C ATOM 0 H VAL A 19 -11.304 6.891 -17.074 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.563 6.918 -19.901 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.979 9.378 -19.548 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.086 9.854 -18.324 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -13.312 8.546 -19.510 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -13.151 8.160 -17.781 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.896 10.137 -17.179 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.943 8.442 -16.638 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -9.539 9.047 -17.550 1.00 0.00 H new ATOM 315 N GLU A 20 -8.541 7.004 -18.669 1.00 0.00 N ATOM 316 CA GLU A 20 -7.129 6.940 -19.027 1.00 0.00 C ATOM 317 C GLU A 20 -6.880 5.783 -19.990 1.00 0.00 C ATOM 318 O GLU A 20 -6.132 5.918 -20.958 1.00 0.00 O ATOM 319 CB GLU A 20 -6.274 6.760 -17.769 1.00 0.00 C ATOM 320 CG GLU A 20 -4.791 6.758 -18.146 1.00 0.00 C ATOM 321 CD GLU A 20 -3.935 6.654 -16.889 1.00 0.00 C ATOM 322 OE1 GLU A 20 -4.505 6.590 -15.811 1.00 0.00 O ATOM 323 OE2 GLU A 20 -2.723 6.640 -17.019 1.00 0.00 O1- ATOM 0 H GLU A 20 -8.738 6.855 -17.679 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.852 7.874 -19.516 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.478 7.564 -17.062 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.534 5.825 -17.272 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.577 5.922 -18.812 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.544 7.670 -18.690 1.00 0.00 H new ATOM 330 N LEU A 21 -7.517 4.647 -19.718 1.00 0.00 N ATOM 331 CA LEU A 21 -7.358 3.472 -20.574 1.00 0.00 C ATOM 332 C LEU A 21 -7.897 3.757 -21.973 1.00 0.00 C ATOM 333 O LEU A 21 -7.311 3.339 -22.971 1.00 0.00 O ATOM 334 CB LEU A 21 -8.096 2.269 -19.973 1.00 0.00 C ATOM 335 CG LEU A 21 -7.378 1.767 -18.707 1.00 0.00 C ATOM 336 CD1 LEU A 21 -8.267 0.733 -18.011 1.00 0.00 C ATOM 337 CD2 LEU A 21 -6.023 1.123 -19.072 1.00 0.00 C ATOM 0 H LEU A 21 -8.141 4.514 -18.922 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.295 3.240 -20.642 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.121 2.550 -19.729 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.152 1.466 -20.708 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.192 2.610 -18.042 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.768 0.370 -17.112 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.216 1.194 -17.738 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.451 -0.103 -18.686 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.530 0.774 -18.165 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.190 0.279 -19.742 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.391 1.860 -19.568 1.00 0.00 H new ATOM 349 N GLU A 22 -9.018 4.467 -22.037 1.00 0.00 N ATOM 350 CA GLU A 22 -9.628 4.799 -23.319 1.00 0.00 C ATOM 351 C GLU A 22 -8.679 5.655 -24.154 1.00 0.00 C ATOM 352 O GLU A 22 -8.538 5.447 -25.359 1.00 0.00 O ATOM 353 CB GLU A 22 -10.941 5.555 -23.092 1.00 0.00 C ATOM 354 CG GLU A 22 -11.611 5.849 -24.438 1.00 0.00 C ATOM 355 CD GLU A 22 -12.953 6.537 -24.210 1.00 0.00 C ATOM 356 OE1 GLU A 22 -13.299 6.752 -23.060 1.00 0.00 O ATOM 357 OE2 GLU A 22 -13.615 6.838 -25.190 1.00 0.00 O1- ATOM 0 H GLU A 22 -9.520 4.821 -21.223 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.833 3.873 -23.857 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.608 4.963 -22.465 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.747 6.487 -22.561 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.965 6.484 -25.045 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.757 4.922 -24.992 1.00 0.00 H new ATOM 364 N ARG A 23 -8.032 6.616 -23.505 1.00 0.00 N ATOM 365 CA ARG A 23 -7.099 7.498 -24.197 1.00 0.00 C ATOM 366 C ARG A 23 -5.956 6.683 -24.798 1.00 0.00 C ATOM 367 O ARG A 23 -5.545 6.915 -25.935 1.00 0.00 O ATOM 368 CB ARG A 23 -6.540 8.536 -23.209 1.00 0.00 C ATOM 369 CG ARG A 23 -5.658 9.576 -23.927 1.00 0.00 C ATOM 370 CD ARG A 23 -6.525 10.663 -24.576 1.00 0.00 C ATOM 371 NE ARG A 23 -7.266 11.393 -23.552 1.00 0.00 N ATOM 372 CZ ARG A 23 -8.174 12.305 -23.881 1.00 0.00 C ATOM 373 NH1 ARG A 23 -8.822 12.945 -22.947 1.00 0.00 N1+ ATOM 374 NH2 ARG A 23 -8.418 12.561 -25.137 1.00 0.00 N ATOM 0 H ARG A 23 -8.135 6.804 -22.508 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.624 8.014 -25.001 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.364 9.041 -22.705 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.957 8.031 -22.439 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.969 10.030 -23.215 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.052 9.084 -24.688 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.896 11.351 -25.141 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.219 10.211 -25.285 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.084 11.200 -22.567 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.631 12.745 -21.965 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.519 13.646 -23.199 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.911 12.061 -25.867 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.115 13.261 -25.389 1.00 0.00 H new ATOM 388 N LEU A 24 -5.446 5.729 -24.026 1.00 0.00 N ATOM 389 CA LEU A 24 -4.348 4.887 -24.490 1.00 0.00 C ATOM 390 C LEU A 24 -4.770 4.099 -25.727 1.00 0.00 C ATOM 391 O LEU A 24 -4.020 4.003 -26.699 1.00 0.00 O ATOM 392 CB LEU A 24 -3.924 3.928 -23.372 1.00 0.00 C ATOM 393 CG LEU A 24 -2.776 3.019 -23.842 1.00 0.00 C ATOM 394 CD1 LEU A 24 -1.555 3.866 -24.236 1.00 0.00 C ATOM 395 CD2 LEU A 24 -2.395 2.072 -22.697 1.00 0.00 C ATOM 0 H LEU A 24 -5.772 5.520 -23.082 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.503 5.522 -24.756 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.609 4.497 -22.498 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.775 3.319 -23.066 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.099 2.446 -24.711 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.749 3.211 -24.567 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.828 4.543 -25.046 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.221 4.446 -23.375 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.581 1.422 -23.018 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.074 2.655 -21.834 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.258 1.465 -22.424 1.00 0.00 H new ATOM 407 N LYS A 25 -5.971 3.532 -25.684 1.00 0.00 N ATOM 408 CA LYS A 25 -6.478 2.752 -26.808 1.00 0.00 C ATOM 409 C LYS A 25 -6.561 3.612 -28.067 1.00 0.00 C ATOM 410 O LYS A 25 -6.111 3.203 -29.138 1.00 0.00 O ATOM 411 CB LYS A 25 -7.863 2.197 -26.458 1.00 0.00 C ATOM 412 CG LYS A 25 -8.421 1.402 -27.638 1.00 0.00 C ATOM 413 CD LYS A 25 -9.785 0.832 -27.264 1.00 0.00 C ATOM 414 CE LYS A 25 -10.434 0.243 -28.511 1.00 0.00 C ATOM 415 NZ LYS A 25 -9.616 -0.902 -29.005 1.00 0.00 N1+ ATOM 0 H LYS A 25 -6.608 3.597 -24.890 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.793 1.927 -27.003 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.796 1.558 -25.578 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.539 3.015 -26.208 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.511 2.045 -28.514 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.738 0.595 -27.903 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.675 0.064 -26.498 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.418 1.614 -26.844 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.446 -0.091 -28.284 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.516 1.006 -29.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.236 -1.715 -29.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.127 -0.627 -29.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.914 -1.164 -28.284 1.00 0.00 H new ATOM 429 N ASN A 26 -7.139 4.802 -27.933 1.00 0.00 N ATOM 430 CA ASN A 26 -7.273 5.711 -29.068 1.00 0.00 C ATOM 431 C ASN A 26 -5.980 6.492 -29.276 1.00 0.00 C ATOM 432 O ASN A 26 -5.639 7.372 -28.487 1.00 0.00 O ATOM 433 CB ASN A 26 -8.424 6.687 -28.819 1.00 0.00 C ATOM 434 CG ASN A 26 -8.609 7.594 -30.030 1.00 0.00 C ATOM 435 OD1 ASN A 26 -8.856 7.114 -31.136 1.00 0.00 O ATOM 436 ND2 ASN A 26 -8.503 8.887 -29.886 1.00 0.00 N ATOM 0 H ASN A 26 -7.520 5.158 -27.056 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.481 5.124 -29.962 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.344 6.135 -28.623 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.218 7.287 -27.933 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.625 9.501 -30.691 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.298 9.283 -28.969 1.00 0.00 H new ATOM 443 N GLU A 27 -5.256 6.153 -30.344 1.00 0.00 N ATOM 444 CA GLU A 27 -3.987 6.815 -30.660 1.00 0.00 C ATOM 445 C GLU A 27 -4.116 7.661 -31.926 1.00 0.00 C ATOM 446 O GLU A 27 -4.547 7.172 -32.971 1.00 0.00 O ATOM 447 CB GLU A 27 -2.901 5.752 -30.856 1.00 0.00 C ATOM 448 CG GLU A 27 -1.558 6.425 -31.148 1.00 0.00 C ATOM 449 CD GLU A 27 -0.458 5.372 -31.242 1.00 0.00 C ATOM 450 OE1 GLU A 27 -0.769 4.203 -31.080 1.00 0.00 O ATOM 451 OE2 GLU A 27 0.677 5.750 -31.473 1.00 0.00 O1- ATOM 0 H GLU A 27 -5.526 5.424 -31.005 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.718 7.474 -29.835 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.821 5.133 -29.962 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.172 5.090 -31.679 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.618 6.985 -32.081 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.322 7.141 -30.361 1.00 0.00 H new ATOM 458 N ARG A 28 -3.730 8.930 -31.823 1.00 0.00 N ATOM 459 CA ARG A 28 -3.796 9.840 -32.965 1.00 0.00 C ATOM 460 C ARG A 28 -5.197 9.874 -33.571 1.00 0.00 C ATOM 461 O ARG A 28 -5.354 9.782 -34.788 1.00 0.00 O ATOM 462 CB ARG A 28 -2.786 9.415 -34.033 1.00 0.00 C ATOM 463 CG ARG A 28 -1.366 9.666 -33.520 1.00 0.00 C ATOM 464 CD ARG A 28 -0.356 9.070 -34.503 1.00 0.00 C ATOM 465 NE ARG A 28 -0.461 9.733 -35.799 1.00 0.00 N ATOM 466 CZ ARG A 28 0.193 9.274 -36.860 1.00 0.00 C ATOM 467 NH1 ARG A 28 0.082 9.885 -38.008 1.00 0.00 N1+ ATOM 468 NH2 ARG A 28 0.945 8.214 -36.755 1.00 0.00 N ATOM 0 H ARG A 28 -3.370 9.351 -30.966 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.554 10.841 -32.608 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.916 8.360 -34.273 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.956 9.974 -34.953 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.192 10.736 -33.408 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.239 9.217 -32.535 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.654 9.182 -34.110 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.537 8.001 -34.618 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.047 10.563 -35.891 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.507 10.714 -38.090 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.584 9.533 -38.823 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.031 7.737 -35.858 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.447 7.862 -37.570 1.00 0.00 H new ATOM 482 N HIS A 29 -6.209 10.018 -32.722 1.00 0.00 N ATOM 483 CA HIS A 29 -7.586 10.077 -33.200 1.00 0.00 C ATOM 484 C HIS A 29 -7.921 8.847 -34.039 1.00 0.00 C ATOM 485 O HIS A 29 -8.506 8.960 -35.114 1.00 0.00 O ATOM 486 CB HIS A 29 -7.793 11.341 -34.036 1.00 0.00 C ATOM 487 CG HIS A 29 -7.480 12.552 -33.201 1.00 0.00 C ATOM 488 ND1 HIS A 29 -8.294 12.961 -32.157 1.00 0.00 N ATOM 489 CD2 HIS A 29 -6.444 13.452 -33.244 1.00 0.00 C ATOM 490 CE1 HIS A 29 -7.741 14.063 -31.619 1.00 0.00 C ATOM 491 NE2 HIS A 29 -6.612 14.405 -32.243 1.00 0.00 N ATOM 0 H HIS A 29 -6.104 10.095 -31.710 1.00 0.00 H new ATOM 0 HA HIS A 29 -8.249 10.100 -32.335 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -7.150 11.317 -34.916 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -8.822 11.389 -34.394 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -5.624 13.425 -33.947 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -8.160 14.605 -30.784 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -6.003 15.195 -32.032 1.00 0.00 H new ATOM 499 N ASP A 30 -7.540 7.677 -33.544 1.00 0.00 N ATOM 500 CA ASP A 30 -7.798 6.433 -34.258 1.00 0.00 C ATOM 501 C ASP A 30 -9.302 6.211 -34.437 1.00 0.00 C ATOM 502 O ASP A 30 -9.748 5.748 -35.486 1.00 0.00 O ATOM 503 CB ASP A 30 -7.190 5.259 -33.492 1.00 0.00 C ATOM 504 CG ASP A 30 -7.281 3.988 -34.329 1.00 0.00 C ATOM 505 OD1 ASP A 30 -7.976 4.011 -35.331 1.00 0.00 O ATOM 506 OD2 ASP A 30 -6.655 3.010 -33.955 1.00 0.00 O1- ATOM 0 H ASP A 30 -7.053 7.563 -32.655 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.338 6.500 -35.244 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.149 5.472 -33.251 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.714 5.120 -32.547 1.00 0.00 H new ATOM 511 N HIS A 31 -10.074 6.540 -33.403 1.00 0.00 N ATOM 512 CA HIS A 31 -11.528 6.372 -33.450 1.00 0.00 C ATOM 513 C HIS A 31 -11.913 4.918 -33.722 1.00 0.00 C ATOM 514 O HIS A 31 -12.791 4.645 -34.540 1.00 0.00 O ATOM 515 CB HIS A 31 -12.145 7.267 -34.529 1.00 0.00 C ATOM 516 CG HIS A 31 -11.838 8.709 -34.235 1.00 0.00 C ATOM 517 ND1 HIS A 31 -12.305 9.346 -33.095 1.00 0.00 N ATOM 518 CD2 HIS A 31 -11.136 9.660 -34.933 1.00 0.00 C ATOM 519 CE1 HIS A 31 -11.881 10.621 -33.140 1.00 0.00 C ATOM 520 NE2 HIS A 31 -11.164 10.865 -34.239 1.00 0.00 N ATOM 0 H HIS A 31 -9.721 6.923 -32.526 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.916 6.662 -32.474 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -11.751 6.995 -35.508 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -13.224 7.116 -34.566 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -12.868 8.924 -32.357 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.638 9.497 -35.877 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -12.094 11.358 -32.380 1.00 0.00 H new ATOM 528 N ASP A 32 -11.261 3.992 -33.028 1.00 0.00 N ATOM 529 CA ASP A 32 -11.559 2.574 -33.205 1.00 0.00 C ATOM 530 C ASP A 32 -13.013 2.285 -32.843 1.00 0.00 C ATOM 531 O ASP A 32 -13.579 2.912 -31.946 1.00 0.00 O ATOM 532 CB ASP A 32 -10.635 1.727 -32.324 1.00 0.00 C ATOM 533 CG ASP A 32 -9.223 1.724 -32.896 1.00 0.00 C ATOM 534 OD1 ASP A 32 -9.067 2.116 -34.041 1.00 0.00 O ATOM 535 OD2 ASP A 32 -8.316 1.327 -32.183 1.00 0.00 O1- ATOM 0 H ASP A 32 -10.531 4.193 -32.345 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.396 2.317 -34.252 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.623 2.124 -31.309 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.013 0.706 -32.263 1.00 0.00 H new ATOM 540 N GLU A 33 -13.609 1.328 -33.546 1.00 0.00 N ATOM 541 CA GLU A 33 -14.999 0.956 -33.294 1.00 0.00 C ATOM 542 C GLU A 33 -15.161 0.408 -31.881 1.00 0.00 C ATOM 543 O GLU A 33 -16.161 0.676 -31.214 1.00 0.00 O ATOM 544 CB GLU A 33 -15.467 -0.092 -34.311 1.00 0.00 C ATOM 545 CG GLU A 33 -15.636 0.555 -35.690 1.00 0.00 C ATOM 546 CD GLU A 33 -15.903 -0.520 -36.738 1.00 0.00 C ATOM 547 OE1 GLU A 33 -15.694 -1.682 -36.433 1.00 0.00 O ATOM 548 OE2 GLU A 33 -16.312 -0.164 -37.832 1.00 0.00 O1- ATOM 0 H GLU A 33 -13.156 0.798 -34.290 1.00 0.00 H new ATOM 0 HA GLU A 33 -15.612 1.851 -33.398 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -14.743 -0.905 -34.368 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -16.412 -0.529 -33.987 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -16.461 1.267 -35.669 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -14.738 1.115 -35.951 1.00 0.00 H new ATOM 555 N GLU A 34 -14.176 -0.358 -31.430 1.00 0.00 N ATOM 556 CA GLU A 34 -14.223 -0.936 -30.090 1.00 0.00 C ATOM 557 C GLU A 34 -14.254 0.165 -29.033 1.00 0.00 C ATOM 558 O GLU A 34 -14.963 0.056 -28.032 1.00 0.00 O ATOM 559 CB GLU A 34 -13.015 -1.846 -29.852 1.00 0.00 C ATOM 560 CG GLU A 34 -13.160 -3.134 -30.670 1.00 0.00 C ATOM 561 CD GLU A 34 -11.871 -3.945 -30.595 1.00 0.00 C ATOM 562 OE1 GLU A 34 -10.872 -3.395 -30.164 1.00 0.00 O ATOM 563 OE2 GLU A 34 -11.902 -5.106 -30.971 1.00 0.00 O1- ATOM 0 H GLU A 34 -13.341 -0.593 -31.966 1.00 0.00 H new ATOM 0 HA GLU A 34 -15.133 -1.530 -30.011 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.098 -1.328 -30.133 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.933 -2.086 -28.792 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.994 -3.724 -30.290 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.388 -2.892 -31.708 1.00 0.00 H new ATOM 570 N ALA A 35 -13.486 1.226 -29.261 1.00 0.00 N ATOM 571 CA ALA A 35 -13.441 2.338 -28.317 1.00 0.00 C ATOM 572 C ALA A 35 -14.823 2.968 -28.174 1.00 0.00 C ATOM 573 O ALA A 35 -15.237 3.337 -27.076 1.00 0.00 O ATOM 574 CB ALA A 35 -12.442 3.393 -28.799 1.00 0.00 C ATOM 0 H ALA A 35 -12.892 1.339 -30.082 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.123 1.958 -27.346 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.415 4.219 -28.089 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.450 2.947 -28.875 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.749 3.765 -29.777 1.00 0.00 H new ATOM 580 N GLU A 36 -15.532 3.088 -29.292 1.00 0.00 N ATOM 581 CA GLU A 36 -16.866 3.676 -29.282 1.00 0.00 C ATOM 582 C GLU A 36 -17.807 2.844 -28.416 1.00 0.00 C ATOM 583 O GLU A 36 -18.603 3.387 -27.649 1.00 0.00 O ATOM 584 CB GLU A 36 -17.411 3.755 -30.711 1.00 0.00 C ATOM 585 CG GLU A 36 -18.787 4.430 -30.705 1.00 0.00 C ATOM 586 CD GLU A 36 -19.300 4.576 -32.134 1.00 0.00 C ATOM 587 OE1 GLU A 36 -18.596 4.163 -33.039 1.00 0.00 O ATOM 588 OE2 GLU A 36 -20.389 5.099 -32.300 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.207 2.788 -30.211 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.801 4.681 -28.865 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -16.723 4.317 -31.342 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.488 2.754 -31.136 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.489 3.840 -30.116 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -18.719 5.410 -30.232 1.00 0.00 H new ATOM 595 N ARG A 37 -17.706 1.524 -28.539 1.00 0.00 N ATOM 596 CA ARG A 37 -18.553 0.628 -27.755 1.00 0.00 C ATOM 597 C ARG A 37 -18.265 0.786 -26.266 1.00 0.00 C ATOM 598 O ARG A 37 -19.180 0.766 -25.443 1.00 0.00 O ATOM 599 CB ARG A 37 -18.324 -0.829 -28.173 1.00 0.00 C ATOM 600 CG ARG A 37 -18.921 -1.075 -29.563 1.00 0.00 C ATOM 601 CD ARG A 37 -18.554 -2.485 -30.031 1.00 0.00 C ATOM 602 NE ARG A 37 -19.137 -3.480 -29.139 1.00 0.00 N ATOM 603 CZ ARG A 37 -18.821 -4.767 -29.245 1.00 0.00 C ATOM 604 NH1 ARG A 37 -19.356 -5.639 -28.434 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -17.975 -5.158 -30.158 1.00 0.00 N ATOM 0 H ARG A 37 -17.054 1.054 -29.167 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.593 0.893 -27.945 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.257 -1.050 -28.182 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -18.782 -1.501 -27.447 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -20.005 -0.961 -29.531 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -18.543 -0.336 -30.269 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -18.913 -2.643 -31.048 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.470 -2.598 -30.054 1.00 0.00 H new ATOM 0 HE ARG A 37 -19.799 -3.184 -28.421 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -20.016 -5.333 -27.719 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -19.114 -6.627 -28.515 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.556 -4.476 -30.790 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.733 -6.145 -30.239 1.00 0.00 H new ATOM 619 N LYS A 38 -16.991 0.942 -25.926 1.00 0.00 N ATOM 620 CA LYS A 38 -16.597 1.104 -24.532 1.00 0.00 C ATOM 621 C LYS A 38 -17.213 2.370 -23.945 1.00 0.00 C ATOM 622 O LYS A 38 -17.652 2.382 -22.794 1.00 0.00 O ATOM 623 CB LYS A 38 -15.072 1.179 -24.423 1.00 0.00 C ATOM 624 CG LYS A 38 -14.469 -0.191 -24.744 1.00 0.00 C ATOM 625 CD LYS A 38 -12.945 -0.115 -24.640 1.00 0.00 C ATOM 626 CE LYS A 38 -12.341 -1.478 -24.984 1.00 0.00 C ATOM 627 NZ LYS A 38 -12.798 -2.489 -23.991 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.218 0.960 -26.591 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.958 0.242 -23.971 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.684 1.929 -25.112 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.783 1.489 -23.419 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.854 -0.941 -24.053 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.761 -0.502 -25.747 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.561 0.646 -25.319 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.653 0.180 -23.632 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.641 -1.778 -25.988 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.253 -1.416 -24.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.163 -3.312 -24.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.785 -2.071 -23.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.766 -2.791 -24.224 1.00 0.00 H new ATOM 641 N ALA A 39 -17.241 3.432 -24.744 1.00 0.00 N ATOM 642 CA ALA A 39 -17.808 4.698 -24.292 1.00 0.00 C ATOM 643 C ALA A 39 -19.284 4.531 -23.945 1.00 0.00 C ATOM 644 O ALA A 39 -19.766 5.089 -22.959 1.00 0.00 O ATOM 645 CB ALA A 39 -17.655 5.756 -25.386 1.00 0.00 C ATOM 0 H ALA A 39 -16.882 3.442 -25.699 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.272 5.018 -23.399 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.080 6.699 -25.042 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.598 5.896 -25.612 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.178 5.428 -26.285 1.00 0.00 H new ATOM 651 N LEU A 40 -19.994 3.756 -24.759 1.00 0.00 N ATOM 652 CA LEU A 40 -21.415 3.519 -24.521 1.00 0.00 C ATOM 653 C LEU A 40 -21.617 2.782 -23.201 1.00 0.00 C ATOM 654 O LEU A 40 -22.547 3.077 -22.449 1.00 0.00 O ATOM 655 CB LEU A 40 -22.021 2.697 -25.666 1.00 0.00 C ATOM 656 CG LEU A 40 -22.109 3.537 -26.952 1.00 0.00 C ATOM 657 CD1 LEU A 40 -22.488 2.619 -28.119 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.172 4.648 -26.803 1.00 0.00 C ATOM 0 H LEU A 40 -19.615 3.286 -25.581 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.918 4.485 -24.472 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.412 1.811 -25.846 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -23.015 2.349 -25.384 1.00 0.00 H new ATOM 0 HG LEU A 40 -21.143 4.005 -27.140 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -22.553 3.204 -29.036 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -21.728 1.846 -28.235 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -23.452 2.153 -27.917 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -23.220 5.232 -27.722 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -24.145 4.197 -26.609 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -22.902 5.301 -25.973 1.00 0.00 H new ATOM 670 N GLU A 41 -20.737 1.826 -22.923 1.00 0.00 N ATOM 671 CA GLU A 41 -20.827 1.059 -21.684 1.00 0.00 C ATOM 672 C GLU A 41 -20.624 1.967 -20.476 1.00 0.00 C ATOM 673 O GLU A 41 -21.298 1.820 -19.456 1.00 0.00 O ATOM 674 CB GLU A 41 -19.781 -0.061 -21.669 1.00 0.00 C ATOM 675 CG GLU A 41 -20.175 -1.159 -22.664 1.00 0.00 C ATOM 676 CD GLU A 41 -19.042 -2.170 -22.798 1.00 0.00 C ATOM 677 OE1 GLU A 41 -17.949 -1.868 -22.351 1.00 0.00 O ATOM 678 OE2 GLU A 41 -19.284 -3.232 -23.347 1.00 0.00 O1- ATOM 0 H GLU A 41 -19.961 1.565 -23.531 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.822 0.617 -21.631 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.802 0.341 -21.928 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -19.699 -0.480 -20.666 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -21.082 -1.660 -22.326 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -20.397 -0.718 -23.636 1.00 0.00 H new ATOM 685 N ASP A 42 -19.690 2.905 -20.598 1.00 0.00 N ATOM 686 CA ASP A 42 -19.407 3.833 -19.511 1.00 0.00 C ATOM 687 C ASP A 42 -20.642 4.665 -19.178 1.00 0.00 C ATOM 688 O ASP A 42 -20.965 4.874 -18.010 1.00 0.00 O ATOM 689 CB ASP A 42 -18.255 4.760 -19.903 1.00 0.00 C ATOM 690 CG ASP A 42 -17.899 5.673 -18.735 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.627 5.661 -17.755 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.904 6.373 -18.836 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.120 3.042 -21.433 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.126 3.255 -18.630 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.385 4.170 -20.192 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.537 5.358 -20.770 1.00 0.00 H new ATOM 697 N LYS A 43 -21.326 5.138 -20.215 1.00 0.00 N ATOM 698 CA LYS A 43 -22.524 5.947 -20.021 1.00 0.00 C ATOM 699 C LYS A 43 -23.589 5.157 -19.269 1.00 0.00 C ATOM 700 O LYS A 43 -24.227 5.675 -18.351 1.00 0.00 O ATOM 701 CB LYS A 43 -23.078 6.393 -21.377 1.00 0.00 C ATOM 702 CG LYS A 43 -24.328 7.252 -21.157 1.00 0.00 C ATOM 703 CD LYS A 43 -24.744 7.934 -22.467 1.00 0.00 C ATOM 704 CE LYS A 43 -25.316 6.903 -23.446 1.00 0.00 C ATOM 705 NZ LYS A 43 -25.880 7.607 -24.632 1.00 0.00 N1+ ATOM 0 H LYS A 43 -21.074 4.977 -21.190 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.256 6.824 -19.432 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -22.324 6.961 -21.922 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.323 5.523 -21.986 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -25.144 6.631 -20.788 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.130 8.005 -20.394 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -25.488 8.704 -22.264 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -23.884 8.432 -22.914 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -24.535 6.209 -23.758 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.091 6.312 -22.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -26.269 6.909 -25.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -26.636 8.252 -24.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -25.129 8.152 -25.102 1.00 0.00 H new ATOM 719 N LEU A 44 -23.779 3.901 -19.660 1.00 0.00 N ATOM 720 CA LEU A 44 -24.770 3.051 -19.013 1.00 0.00 C ATOM 721 C LEU A 44 -24.431 2.872 -17.536 1.00 0.00 C ATOM 722 O LEU A 44 -25.304 2.966 -16.672 1.00 0.00 O ATOM 723 CB LEU A 44 -24.818 1.686 -19.712 1.00 0.00 C ATOM 724 CG LEU A 44 -25.846 0.765 -19.037 1.00 0.00 C ATOM 725 CD1 LEU A 44 -27.250 1.391 -19.108 1.00 0.00 C ATOM 726 CD2 LEU A 44 -25.849 -0.587 -19.761 1.00 0.00 C ATOM 0 H LEU A 44 -23.263 3.452 -20.417 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.748 3.527 -19.090 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -25.076 1.819 -20.763 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -23.832 1.222 -19.682 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.578 0.629 -17.989 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -27.969 0.728 -18.626 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -27.245 2.354 -18.597 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -27.532 1.535 -20.151 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -26.575 -1.250 -19.291 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -26.117 -0.439 -20.807 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -24.857 -1.034 -19.700 1.00 0.00 H new ATOM 738 N ALA A 45 -23.158 2.615 -17.254 1.00 0.00 N ATOM 739 CA ALA A 45 -22.715 2.425 -15.877 1.00 0.00 C ATOM 740 C ALA A 45 -22.961 3.688 -15.056 1.00 0.00 C ATOM 741 O ALA A 45 -23.371 3.617 -13.897 1.00 0.00 O ATOM 742 CB ALA A 45 -21.223 2.075 -15.855 1.00 0.00 C ATOM 0 H ALA A 45 -22.420 2.534 -17.954 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.286 1.607 -15.438 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -20.897 1.934 -14.824 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.057 1.156 -16.417 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.652 2.886 -16.308 1.00 0.00 H new ATOM 748 N ASP A 46 -22.709 4.841 -15.665 1.00 0.00 N ATOM 749 CA ASP A 46 -22.908 6.117 -14.985 1.00 0.00 C ATOM 750 C ASP A 46 -22.154 6.143 -13.657 1.00 0.00 C ATOM 751 O ASP A 46 -22.644 6.690 -12.669 1.00 0.00 O ATOM 752 CB ASP A 46 -24.399 6.338 -14.727 1.00 0.00 C ATOM 753 CG ASP A 46 -24.643 7.775 -14.280 1.00 0.00 C ATOM 754 OD1 ASP A 46 -23.677 8.448 -13.963 1.00 0.00 O ATOM 755 OD2 ASP A 46 -25.793 8.181 -14.259 1.00 0.00 O1- ATOM 0 H ASP A 46 -22.368 4.920 -16.623 1.00 0.00 H new ATOM 0 HA ASP A 46 -22.523 6.912 -15.623 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -24.968 6.128 -15.633 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -24.751 5.646 -13.962 1.00 0.00 H new ATOM 760 N LYS A 47 -20.955 5.554 -13.638 1.00 0.00 N ATOM 761 CA LYS A 47 -20.139 5.523 -12.422 1.00 0.00 C ATOM 762 C LYS A 47 -19.120 6.658 -12.444 1.00 0.00 C ATOM 763 O LYS A 47 -18.340 6.823 -11.506 1.00 0.00 O ATOM 764 CB LYS A 47 -19.400 4.182 -12.318 1.00 0.00 C ATOM 765 CG LYS A 47 -20.394 3.008 -12.298 1.00 0.00 C ATOM 766 CD LYS A 47 -21.175 2.983 -10.978 1.00 0.00 C ATOM 767 CE LYS A 47 -21.918 1.650 -10.859 1.00 0.00 C ATOM 768 NZ LYS A 47 -22.932 1.545 -11.945 1.00 0.00 N1+ ATOM 0 H LYS A 47 -20.531 5.096 -14.444 1.00 0.00 H new ATOM 0 HA LYS A 47 -20.796 5.643 -11.561 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -18.718 4.072 -13.161 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -18.793 4.166 -11.413 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -21.087 3.097 -13.135 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -19.857 2.068 -12.427 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -20.494 3.110 -10.136 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -21.882 3.812 -10.944 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -21.213 0.822 -10.925 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -22.404 1.578 -9.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -23.855 1.295 -11.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -23.008 2.457 -12.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -22.642 0.809 -12.621 1.00 0.00 H new ATOM 782 N GLN A 48 -19.133 7.440 -13.519 1.00 0.00 N ATOM 783 CA GLN A 48 -18.205 8.560 -13.647 1.00 0.00 C ATOM 784 C GLN A 48 -18.464 9.595 -12.557 1.00 0.00 C ATOM 785 O GLN A 48 -17.529 10.161 -11.993 1.00 0.00 O ATOM 786 CB GLN A 48 -18.347 9.221 -15.026 1.00 0.00 C ATOM 787 CG GLN A 48 -17.785 8.305 -16.127 1.00 0.00 C ATOM 788 CD GLN A 48 -16.286 8.099 -15.936 1.00 0.00 C ATOM 789 OE1 GLN A 48 -15.838 6.974 -15.710 1.00 0.00 O ATOM 790 NE2 GLN A 48 -15.480 9.122 -16.012 1.00 0.00 N ATOM 0 H GLN A 48 -19.769 7.321 -14.308 1.00 0.00 H new ATOM 0 HA GLN A 48 -17.191 8.174 -13.539 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -19.397 9.436 -15.226 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -17.819 10.174 -15.034 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -18.296 7.343 -16.104 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -17.976 8.744 -17.106 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -15.853 10.053 -16.199 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -14.477 8.991 -15.884 1.00 0.00 H new ATOM 799 N GLU A 49 -19.739 9.834 -12.264 1.00 0.00 N ATOM 800 CA GLU A 49 -20.111 10.804 -11.236 1.00 0.00 C ATOM 801 C GLU A 49 -21.532 10.517 -10.728 1.00 0.00 C ATOM 802 O GLU A 49 -22.237 9.693 -11.311 1.00 0.00 O ATOM 803 CB GLU A 49 -20.024 12.227 -11.806 1.00 0.00 C ATOM 804 CG GLU A 49 -21.040 12.400 -12.940 1.00 0.00 C ATOM 805 CD GLU A 49 -20.891 13.784 -13.562 1.00 0.00 C ATOM 806 OE1 GLU A 49 -20.036 14.527 -13.109 1.00 0.00 O ATOM 807 OE2 GLU A 49 -21.634 14.080 -14.484 1.00 0.00 O1- ATOM 0 H GLU A 49 -20.527 9.374 -12.719 1.00 0.00 H new ATOM 0 HA GLU A 49 -19.419 10.718 -10.398 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -20.218 12.955 -11.019 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -19.017 12.418 -12.177 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -20.886 11.632 -13.698 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -22.052 12.271 -12.556 1.00 0.00 H new ATOM 814 N HIS A 50 -21.964 11.189 -9.649 1.00 0.00 N ATOM 815 CA HIS A 50 -23.304 10.964 -9.116 1.00 0.00 C ATOM 816 C HIS A 50 -23.766 12.175 -8.309 1.00 0.00 C ATOM 817 O HIS A 50 -22.957 13.016 -7.919 1.00 0.00 O ATOM 818 CB HIS A 50 -23.307 9.722 -8.224 1.00 0.00 C ATOM 819 CG HIS A 50 -22.433 9.962 -7.023 1.00 0.00 C ATOM 820 ND1 HIS A 50 -21.051 9.888 -7.090 1.00 0.00 N ATOM 821 CD2 HIS A 50 -22.730 10.278 -5.720 1.00 0.00 C ATOM 822 CE1 HIS A 50 -20.571 10.153 -5.860 1.00 0.00 C ATOM 823 NE2 HIS A 50 -21.551 10.398 -4.989 1.00 0.00 N ATOM 0 H HIS A 50 -21.411 11.879 -9.141 1.00 0.00 H new ATOM 0 HA HIS A 50 -23.989 10.813 -9.950 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -24.324 9.492 -7.906 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -22.945 8.859 -8.783 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -23.725 10.413 -5.323 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -19.521 10.166 -5.609 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -21.457 10.625 -3.999 1.00 0.00 H new ATOM 831 N LEU A 51 -25.074 12.257 -8.063 1.00 0.00 N ATOM 832 CA LEU A 51 -25.644 13.369 -7.299 1.00 0.00 C ATOM 833 C LEU A 51 -25.942 12.921 -5.871 1.00 0.00 C ATOM 834 O LEU A 51 -26.734 12.005 -5.652 1.00 0.00 O ATOM 835 CB LEU A 51 -26.938 13.841 -7.980 1.00 0.00 C ATOM 836 CG LEU A 51 -27.573 15.005 -7.202 1.00 0.00 C ATOM 837 CD1 LEU A 51 -26.615 16.208 -7.167 1.00 0.00 C ATOM 838 CD2 LEU A 51 -28.879 15.407 -7.897 1.00 0.00 C ATOM 0 H LEU A 51 -25.757 11.569 -8.380 1.00 0.00 H new ATOM 0 HA LEU A 51 -24.929 14.191 -7.267 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -26.723 14.155 -9.001 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -27.644 13.013 -8.043 1.00 0.00 H new ATOM 0 HG LEU A 51 -27.774 14.691 -6.178 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -27.077 17.025 -6.613 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -25.685 15.918 -6.678 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -26.403 16.534 -8.185 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -29.340 16.233 -7.355 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -28.666 15.718 -8.920 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -29.560 14.556 -7.911 1.00 0.00 H new ATOM 850 N ASP A 52 -25.304 13.572 -4.902 1.00 0.00 N ATOM 851 CA ASP A 52 -25.511 13.230 -3.499 1.00 0.00 C ATOM 852 C ASP A 52 -26.749 13.945 -2.945 1.00 0.00 C ATOM 853 O ASP A 52 -26.635 14.767 -2.037 1.00 0.00 O ATOM 854 CB ASP A 52 -24.286 13.655 -2.686 1.00 0.00 C ATOM 855 CG ASP A 52 -24.416 13.159 -1.250 1.00 0.00 C ATOM 856 OD1 ASP A 52 -25.487 12.692 -0.899 1.00 0.00 O ATOM 857 OD2 ASP A 52 -23.442 13.255 -0.521 1.00 0.00 O1- ATOM 0 H ASP A 52 -24.644 14.334 -5.061 1.00 0.00 H new ATOM 0 HA ASP A 52 -25.659 12.153 -3.423 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -23.381 13.251 -3.139 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -24.190 14.741 -2.697 1.00 0.00 H new ATOM 862 N GLY A 53 -27.934 13.636 -3.487 1.00 0.00 N ATOM 863 CA GLY A 53 -29.157 14.272 -3.012 1.00 0.00 C ATOM 864 C GLY A 53 -29.402 13.957 -1.536 1.00 0.00 C ATOM 865 O GLY A 53 -29.842 14.821 -0.778 1.00 0.00 O ATOM 0 H GLY A 53 -28.066 12.961 -4.241 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -29.087 15.351 -3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -30.004 13.929 -3.606 1.00 0.00 H new ATOM 869 N ALA A 54 -29.116 12.719 -1.131 1.00 0.00 N ATOM 870 CA ALA A 54 -29.316 12.320 0.257 1.00 0.00 C ATOM 871 C ALA A 54 -30.749 12.598 0.694 1.00 0.00 C ATOM 872 O ALA A 54 -31.019 12.803 1.878 1.00 0.00 O ATOM 873 CB ALA A 54 -28.347 13.081 1.164 1.00 0.00 C ATOM 0 H ALA A 54 -28.750 11.985 -1.738 1.00 0.00 H new ATOM 0 HA ALA A 54 -29.125 11.250 0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -28.503 12.777 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -27.322 12.857 0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -28.525 14.152 1.069 1.00 0.00 H new ATOM 879 N LEU A 55 -31.667 12.600 -0.266 1.00 0.00 N ATOM 880 CA LEU A 55 -33.071 12.852 0.032 1.00 0.00 C ATOM 881 C LEU A 55 -33.613 11.777 0.971 1.00 0.00 C ATOM 882 O LEU A 55 -34.317 12.078 1.935 1.00 0.00 O ATOM 883 CB LEU A 55 -33.883 12.873 -1.271 1.00 0.00 C ATOM 884 CG LEU A 55 -35.372 13.125 -0.979 1.00 0.00 C ATOM 885 CD1 LEU A 55 -35.555 14.481 -0.277 1.00 0.00 C ATOM 886 CD2 LEU A 55 -36.141 13.126 -2.303 1.00 0.00 C ATOM 0 H LEU A 55 -31.466 12.431 -1.252 1.00 0.00 H new ATOM 0 HA LEU A 55 -33.160 13.821 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -33.500 13.651 -1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -33.765 11.924 -1.794 1.00 0.00 H new ATOM 0 HG LEU A 55 -35.751 12.340 -0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -36.613 14.647 -0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -35.003 14.482 0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -35.179 15.277 -0.919 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -37.199 13.304 -2.109 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -35.753 13.914 -2.949 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -36.019 12.161 -2.795 1.00 0.00 H new ATOM 898 N ARG A 56 -33.278 10.524 0.679 1.00 0.00 N ATOM 899 CA ARG A 56 -33.736 9.410 1.502 1.00 0.00 C ATOM 900 C ARG A 56 -33.192 9.537 2.919 1.00 0.00 C ATOM 901 O ARG A 56 -33.899 9.286 3.895 1.00 0.00 O ATOM 902 CB ARG A 56 -33.245 8.096 0.899 1.00 0.00 C ATOM 903 CG ARG A 56 -33.990 7.815 -0.405 1.00 0.00 C ATOM 904 CD ARG A 56 -33.653 6.402 -0.877 1.00 0.00 C ATOM 905 NE ARG A 56 -32.243 6.319 -1.249 1.00 0.00 N ATOM 906 CZ ARG A 56 -31.830 6.636 -2.472 1.00 0.00 C ATOM 907 NH1 ARG A 56 -30.564 6.549 -2.777 1.00 0.00 N1+ ATOM 908 NH2 ARG A 56 -32.691 7.038 -3.369 1.00 0.00 N ATOM 0 H ARG A 56 -32.696 10.256 -0.115 1.00 0.00 H new ATOM 0 HA ARG A 56 -34.825 9.425 1.534 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -32.173 8.150 0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -33.405 7.280 1.603 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -35.065 7.915 -0.253 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -33.706 8.543 -1.165 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -33.871 5.684 -0.086 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -34.278 6.136 -1.730 1.00 0.00 H new ATOM 0 HE ARG A 56 -31.561 6.011 -0.556 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -29.891 6.238 -2.077 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -30.248 6.792 -3.716 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -33.680 7.109 -3.131 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -32.374 7.281 -4.307 1.00 0.00 H new ATOM 922 N TYR A 57 -31.929 9.927 3.017 1.00 0.00 N ATOM 923 CA TYR A 57 -31.285 10.088 4.315 1.00 0.00 C ATOM 924 C TYR A 57 -32.087 11.044 5.194 1.00 0.00 C ATOM 925 O TYR A 57 -32.317 12.162 4.762 1.00 0.00 O ATOM 926 CB TYR A 57 -29.864 10.627 4.129 1.00 0.00 C ATOM 927 CG TYR A 57 -29.236 10.881 5.481 1.00 0.00 C ATOM 928 CD1 TYR A 57 -28.735 9.810 6.229 1.00 0.00 C ATOM 929 CD2 TYR A 57 -29.156 12.186 5.985 1.00 0.00 C ATOM 930 CE1 TYR A 57 -28.153 10.042 7.481 1.00 0.00 C ATOM 931 CE2 TYR A 57 -28.575 12.417 7.236 1.00 0.00 C ATOM 932 CZ TYR A 57 -28.073 11.346 7.986 1.00 0.00 C ATOM 933 OH TYR A 57 -27.501 11.575 9.220 1.00 0.00 O ATOM 934 OXT TYR A 57 -32.458 10.645 6.285 1.00 0.00 O ATOM 0 H TYR A 57 -31.331 10.137 2.218 1.00 0.00 H new ATOM 0 HA TYR A 57 -31.241 9.115 4.804 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -29.264 9.912 3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -29.887 11.549 3.549 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -28.797 8.804 5.841 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -29.543 13.013 5.408 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -27.766 9.215 8.058 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -28.513 13.423 7.624 1.00 0.00 H new ATOM 0 HH TYR A 57 -27.525 12.534 9.419 1.00 0.00 H new TER 944 TYR A 57